Thermodynamic limit of the transition rate of a crystalline defect

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Authors

Colleges, School and Institutes

Abstract

We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two stable configurations converge as the cell size tends to infinity. We characterise the limits and establish sharp convergence rates. Both cases can be reduced to a careful renormalisation analysis of the vibrational entropy difference, which is achieved by identifying an underlying spatial decomposition of the entropy.

Bibliographic note

Publisher Copyright: © 2020, Springer-Verlag GmbH Germany, part of Springer Nature. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

Details

Original languageEnglish
Pages (from-to)1413-1474
Number of pages62
JournalArchive for Rational Mechanics and Analysis
Volume238
Publication statusPublished - 15 Sep 2020

Keywords

  • Crystal defect, Transition state theory, Thermodynamic limit